# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:13:21 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)Nc1cc2c(ccc(Nc3cccnc3)c2cn1)c4ccncc4
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 G3Z  G3Z  1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea  ligand  49  29  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G3Z
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 G3Z  O1   O  O     0  -0.509  -3.6629  -3.0021  -0.5691
 G3Z  C2   C  C     0   0.725  -4.1175  -2.0364   0.0198
 G3Z  N4   N  NH1   0  -0.679  -5.4229  -1.9194   0.3396
 G3Z  C6   C  CH2   0  -0.251  -6.3903  -2.9362  -0.0208
 G3Z  C9   C  CH3   0  -0.704  -7.7834  -2.5060   0.3974
 G3Z  N3   N  NH1   0  -0.774  -3.3574  -0.9485   0.4201
 G3Z  C5   C  CR6   0   0.537  -1.9915  -0.7926   0.2453
 G3Z  C8   C  CR16  0  -0.536  -1.4720   0.4764   0.1096
 G3Z  C11  C  CR66  0   0.253  -0.0843   0.6588  -0.0244
 G3Z  C13  C  CR6   0   0.029   0.5363   1.9382  -0.1106
 G3Z  C15  C  CR6   0   0.123  -0.2338   3.1956  -0.1268
 G3Z  C20  C  CR16  0  -0.367   0.0629   4.2247   0.7644
 G3Z  C23  C  CR16  0  -0.060  -0.6501   5.4112   0.6922
 G3Z  N26  N  N     0  -0.409  -1.6206   5.6345  -0.1859
 G3Z  C22  C  CR16  0  -0.060  -1.9037   4.6553  -1.0384
 G3Z  C19  C  CR16  0  -0.378  -1.2486   3.4348  -1.0526
 G3Z  C16  C  CR16  0  -0.298   1.9083   1.9873  -0.1767
 G3Z  C18  C  CR16  0  -0.338   2.7123   0.8409  -0.2189
 G3Z  C14  C  CR6   0   0.316   2.1437  -0.4124  -0.1701
 G3Z  C12  C  CR66  0  -0.094   0.7243  -0.5088  -0.0332
 G3Z  C10  C  CR16  0  -0.087   0.0691  -1.7431   0.1480
 G3Z  N7   N  N     0  -0.417  -1.2206  -1.8914   0.2901
 G3Z  N17  N  NH1   0  -0.799   2.8813  -1.5763  -0.2582
 G3Z  C21  C  CR6   0   0.258   4.2472  -1.7020  -0.0503
 G3Z  C25  C  CR16  0  -0.208   4.9312  -1.0221   0.9563
 G3Z  C28  C  CR16  0  -0.318   6.2866  -1.2518   1.1110
 G3Z  C29  C  CR16  0  -0.087   6.9189  -2.1638   0.2784
 G3Z  N27  N  N     0  -0.391   6.2715  -2.8304  -0.6697
 G3Z  C24  C  CR16  0  -0.139   4.9794  -2.5986  -0.8332
 G3Z  H1   H  HNH1  0   0.399  -5.7459  -1.1298   0.8749
 G3Z  H2   H  HCH2  0   0.232  -6.3653  -3.1074  -1.0991
 G3Z  H3   H  HCH2  0   0.230  -6.1364  -3.8863   0.4567
 G3Z  H4   H  HCH3  0   0.235  -8.0773  -1.5788  -0.0958
 G3Z  H5   H  HCH3  0   0.246  -8.5063  -3.2730   0.1236
 G3Z  H6   H  HCH3  0   0.234  -7.8486  -2.3564   1.4761
 G3Z  H7   H  HNH1  0   0.412  -3.8570  -0.1011   0.6423
 G3Z  H8   H  HCR6  0   0.278  -2.1386   1.3277   0.1200
 G3Z  H9   H  HCR6  0   0.269   0.8326   4.1040   1.5151
 G3Z  H10  H  HCR6  0   0.265  -0.4258   6.2165   1.3831
 G3Z  H11  H  HCR6  0   0.265  -2.6915   4.8502  -1.7578
 G3Z  H12  H  HCR6  0   0.278  -1.5170   2.6914  -1.7917
 G3Z  H13  H  HCR6  0   0.266   2.3999   2.9500  -0.2480
 G3Z  H14  H  HCR6  0   0.284   3.7799   0.9629  -0.3352
 G3Z  H15  H  HCR6  0   0.261   0.6495  -2.6570   0.2196
 G3Z  H16  H  HNH1  0   0.409   2.4531  -2.3404  -0.7566
 G3Z  H17  H  HCR6  0   0.292   4.4157  -0.3372   1.6168
 G3Z  H18  H  HCR6  0   0.274   6.8450  -0.7394   1.8823
 G3Z  H19  H  HCR6  0   0.263   7.9791  -2.3628   0.3816
 G3Z  H20  H  HCR6  0   0.269   4.4775  -3.1536  -1.6211

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 G3Z  N27  C29  aromatic  1.328  0.020  1.328
 G3Z  N27  C24  aromatic  1.323  0.020  1.323
 G3Z  C29  C28  aromatic  1.387  0.020  1.387
 G3Z  C24  C21  aromatic  1.398  0.020  1.398
 G3Z  C28  C25  aromatic  1.383  0.020  1.383
 G3Z  C21  C25  aromatic  1.394  0.020  1.394
 G3Z  C21  N17  single    1.387  0.020  1.387
 G3Z  N17  C14  single    1.381  0.020  1.381
 G3Z  C14  C18  aromatic  1.377  0.020  1.377
 G3Z  C14  C12  aromatic  1.429  0.020  1.429
 G3Z  C18  C16  aromatic  1.401  0.020  1.401
 G3Z  C10  C12  aromatic  1.409  0.020  1.409
 G3Z  C10  N7   aromatic  1.306  0.020  1.306
 G3Z  C12  C11  aromatic  1.420  0.020  1.420
 G3Z  N7   C5   aromatic  1.343  0.020  1.343
 G3Z  C16  C13  aromatic  1.374  0.020  1.374
 G3Z  C11  C13  aromatic  1.425  0.020  1.425
 G3Z  C11  C8   aromatic  1.406  0.020  1.406
 G3Z  C13  C15  single    1.475  0.020  1.475
 G3Z  C5   C8   aromatic  1.378  0.020  1.378
 G3Z  C5   N3   single    1.386  0.020  1.386
 G3Z  N3   C2   single    1.386  0.020  1.386
 G3Z  C15  C20  aromatic  1.393  0.020  1.393
 G3Z  C15  C19  aromatic  1.394  0.020  1.394
 G3Z  C20  C23  aromatic  1.386  0.020  1.386
 G3Z  C2   N4   single    1.349  0.020  1.349
 G3Z  C2   O1   double    1.219  0.020  1.219
 G3Z  C19  C22  aromatic  1.385  0.020  1.385
 G3Z  N4   C6   single    1.449  0.020  1.449
 G3Z  C23  N26  aromatic  1.328  0.020  1.328
 G3Z  C22  N26  aromatic  1.329  0.020  1.329
 G3Z  C9   C6   single    1.517  0.020  1.517
 G3Z  N4   H1   single    0.860  0.020  1.020
 G3Z  C6   H2   single    0.970  0.020  1.090
 G3Z  C6   H3   single    0.970  0.020  1.090
 G3Z  C9   H4   single    0.970  0.020  1.090
 G3Z  C9   H5   single    0.970  0.020  1.090
 G3Z  C9   H6   single    0.970  0.020  1.090
 G3Z  N3   H7   single    0.860  0.020  1.020
 G3Z  C8   H8   single    0.930  0.020  1.080
 G3Z  C20  H9   single    0.930  0.020  1.080
 G3Z  C23  H10  single    0.930  0.020  1.080
 G3Z  C22  H11  single    0.930  0.020  1.080
 G3Z  C19  H12  single    0.930  0.020  1.080
 G3Z  C16  H13  single    0.930  0.020  1.080
 G3Z  C18  H14  single    0.930  0.020  1.080
 G3Z  C10  H15  single    0.930  0.020  1.080
 G3Z  N17  H16  single    0.860  0.020  1.020
 G3Z  C25  H17  single    0.930  0.020  1.080
 G3Z  C28  H18  single    0.930  0.020  1.080
 G3Z  C29  H19  single    0.930  0.020  1.080
 G3Z  C24  H20  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 G3Z  N3   C2   N4   113.21  3.000
 G3Z  N4   C2   O1   122.96  3.000
 G3Z  N3   C2   O1   123.83  3.000
 G3Z  H1   N4   C6   117.92  3.000
 G3Z  H1   N4   C2   120.28  3.000
 G3Z  C6   N4   C2   121.75  3.000
 G3Z  H3   C6   H2   106.84  3.000
 G3Z  H3   C6   C9   109.84  3.000
 G3Z  H2   C6   C9   109.74  3.000
 G3Z  H3   C6   N4   110.25  3.000
 G3Z  H2   C6   N4   109.89  3.000
 G3Z  C9   C6   N4   110.22  3.000
 G3Z  H6   C9   H5   107.79  3.000
 G3Z  H6   C9   H4   108.33  3.000
 G3Z  H5   C9   H4   107.83  3.000
 G3Z  H6   C9   C6   111.49  3.000
 G3Z  H5   C9   C6   109.92  3.000
 G3Z  H4   C9   C6   111.34  3.000
 G3Z  H7   N3   C5   114.93  3.000
 G3Z  H7   N3   C2   116.84  3.000
 G3Z  C5   N3   C2   126.32  3.000
 G3Z  N7   C5   C8   122.71  3.000
 G3Z  C8   C5   N3   119.18  3.000
 G3Z  N7   C5   N3   118.00  3.000
 G3Z  H8   C8   C11  120.48  3.000
 G3Z  H8   C8   C5   119.45  3.000
 G3Z  C11  C8   C5   120.06  3.000
 G3Z  C12  C11  C13  119.34  3.000
 G3Z  C13  C11  C8   123.52  3.000
 G3Z  C12  C11  C8   117.12  3.000
 G3Z  C16  C13  C15  119.36  3.000
 G3Z  C15  C13  C11  122.61  3.000
 G3Z  C16  C13  C11  118.02  3.000
 G3Z  C19  C15  C20  116.94  3.000
 G3Z  C19  C15  C13  122.26  3.000
 G3Z  C20  C15  C13  120.77  3.000
 G3Z  H9   C20  C23  119.83  3.000
 G3Z  H9   C20  C15  120.86  3.000
 G3Z  C23  C20  C15  119.30  3.000
 G3Z  H10  C23  N26  116.59  3.000
 G3Z  H10  C23  C20  119.74  3.000
 G3Z  N26  C23  C20  123.67  3.000
 G3Z  C22  N26  C23  117.14  3.000
 G3Z  H11  C22  C19  119.67  3.000
 G3Z  H11  C22  N26  116.61  3.000
 G3Z  C19  C22  N26  123.72  3.000
 G3Z  H12  C19  C22  119.67  3.000
 G3Z  H12  C19  C15  121.08  3.000
 G3Z  C22  C19  C15  119.24  3.000
 G3Z  H13  C16  C18  117.70  3.000
 G3Z  H13  C16  C13  119.20  3.000
 G3Z  C18  C16  C13  123.03  3.000
 G3Z  H14  C18  C14  120.95  3.000
 G3Z  H14  C18  C16  118.54  3.000
 G3Z  C14  C18  C16  120.45  3.000
 G3Z  N17  C14  C12  118.67  3.000
 G3Z  C12  C14  C18  118.34  3.000
 G3Z  N17  C14  C18  122.98  3.000
 G3Z  C10  C12  C14  122.22  3.000
 G3Z  C10  C12  C11  117.04  3.000
 G3Z  C14  C12  C11  120.70  3.000
 G3Z  H15  C10  N7   115.18  3.000
 G3Z  H15  C10  C12  119.83  3.000
 G3Z  N7   C10  C12  124.94  3.000
 G3Z  C10  N7   C5   118.05  3.000
 G3Z  H16  N17  C21  115.07  3.000
 G3Z  H16  N17  C14  116.34  3.000
 G3Z  C21  N17  C14  126.36  3.000
 G3Z  C24  C21  C25  117.41  3.000
 G3Z  C25  C21  N17  123.17  3.000
 G3Z  C24  C21  N17  119.35  3.000
 G3Z  H17  C25  C28  120.23  3.000
 G3Z  H17  C25  C21  121.04  3.000
 G3Z  C28  C25  C21  118.72  3.000
 G3Z  H18  C28  C29  120.28  3.000
 G3Z  H18  C28  C25  120.47  3.000
 G3Z  C29  C28  C25  119.24  3.000
 G3Z  H19  C29  N27  116.93  3.000
 G3Z  H19  C29  C28  120.63  3.000
 G3Z  N27  C29  C28  122.45  3.000
 G3Z  C24  N27  C29  118.46  3.000
 G3Z  H20  C24  N27  116.83  3.000
 G3Z  H20  C24  C21  119.46  3.000
 G3Z  N27  C24  C21  123.71  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 G3Z  CONST_01  C12  C10  N7   C5      0.00   0.0  0
 G3Z  CONST_02  C12  C11  C8   C5      0.00   0.0  0
 G3Z  CONST_03  C13  C11  C8   C5    180.00   0.0  0
 G3Z  CONST_04  C14  C12  C11  C8    180.00   0.0  0
 G3Z  CONST_05  C10  C12  C11  C8      0.00   0.0  0
 G3Z  CONST_06  C16  C13  C11  C8    180.00   0.0  0
 G3Z  CONST_07  C15  C13  C11  C8      0.00   0.0  0
 G3Z  CONST_08  C10  N7   C5   C8      0.00   0.0  0
 G3Z  CONST_09  C18  C14  C12  C11     0.00   0.0  0
 G3Z  CONST_10  N7   C10  C12  C11     0.00   0.0  0
 G3Z  CONST_11  C18  C16  C13  C11     0.00   0.0  0
 G3Z  CONST_14  N7   C5   C8   C11     0.00   0.0  0
 G3Z  CONST_15  C14  C18  C16  C13     0.00   0.0  0
 G3Z  CONST_16  C14  C12  C11  C13     0.00   0.0  0
 G3Z  CONST_17  C10  C12  C11  C13   180.00   0.0  0
 G3Z  CONST_18  C23  C20  C15  C13   180.00   0.0  0
 G3Z  CONST_19  C22  C19  C15  C13   180.00   0.0  0
 G3Z  CONST_20  C18  C16  C13  C15   180.00   0.0  0
 G3Z  CONST_21  C12  C11  C13  C15   180.00   0.0  0
 G3Z  CONST_22  N26  C23  C20  C15     0.00   0.0  0
 G3Z  CONST_23  N26  C22  C19  C15     0.00   0.0  0
 G3Z  CONST_25  C22  C19  C15  C20     0.00   0.0  0
 G3Z  CONST_26  C22  N26  C23  C20     0.00   0.0  0
 G3Z  CONST_27  C19  C15  C20  C23     0.00   0.0  0
 G3Z  CONST_28  C19  C22  N26  C23     0.00   0.0  0
 G3Z  CONST_30  C12  C14  C18  C16     0.00   0.0  0
 G3Z  CONST_31  C12  C11  C13  C16     0.00   0.0  0
 G3Z  CONST_32  C10  C12  C14  C18   180.00   0.0  0
 G3Z  CONST_33  N7   C10  C12  C14   180.00   0.0  0
 G3Z  CONST_34  C29  N27  C24  C21     0.00   0.0  0
 G3Z  CONST_35  C29  C28  C25  C21     0.00   0.0  0
 G3Z  CONST_36  N27  C29  C28  C25     0.00   0.0  0
 G3Z  CONST_37  N27  C24  C21  C25     0.00   0.0  0
 G3Z  CONST_38  C24  N27  C29  C28     0.00   0.0  0
 G3Z  CONST_39  C24  C21  C25  C28     0.00   0.0  0
 G3Z  CONST_40  C10  N7   C5   N3    180.00   0.0  0
 G3Z  CONST_41  C11  C8   C5   N3    180.00   0.0  0
 G3Z  CONST_42  N17  C14  C12  C11   180.00   0.0  0
 G3Z  CONST_43  N17  C14  C18  C16   180.00   0.0  0
 G3Z  CONST_44  N17  C14  C12  C10     0.00   0.0  0
 G3Z  CONST_45  N27  C24  C21  N17   180.00   0.0  0
 G3Z  CONST_46  C28  C25  C21  N17   180.00   0.0  0
 G3Z  CONST_47  H15  C10  N7   C5    180.00   0.0  0
 G3Z  CONST_48  H13  C16  C13  C11   180.00   0.0  0
 G3Z  CONST_49  H14  C18  C16  C13   180.00   0.0  0
 G3Z  CONST_50  H8   C8   C11  C13     0.00   0.0  0
 G3Z  CONST_51  H9   C20  C15  C13     0.00   0.0  0
 G3Z  CONST_52  H12  C19  C15  C13     0.00   0.0  0
 G3Z  CONST_53  H10  C23  C20  C15   180.00   0.0  0
 G3Z  CONST_54  H11  C22  C19  C15   180.00   0.0  0
 G3Z  CONST_55  H18  C28  C25  C21   180.00   0.0  0
 G3Z  CONST_56  H19  C29  C28  C25   180.00   0.0  0
 G3Z  CONST_57  H20  C24  C21  C25   180.00   0.0  0
 G3Z  CONST_58  H17  C25  C28  C29   180.00   0.0  0
 G3Z  CONST_61  H7   N3   C5   C8      0.00   0.0  0
 G3Z  CONST_62  C5   N3   C2   O1      0.00   0.0  0
 G3Z  CONST_63  C5   N3   C2   N4    180.00   0.0  0
 G3Z  CONST_64  C6   N4   C2   O1      0.00   0.0  0
 G3Z  CONST_65  N3   C2   N4   C6    180.00   0.0  0
 G3Z  CONST_66  H1   N4   C2   O1    180.00   0.0  0
 G3Z  Var_01    C21  N17  C14  C18    18.32  30.0  2
 G3Z  Var_02    C24  C21  N17  C14  -143.73  30.0  3
 G3Z  Var_03    C9   C6   N4   C2   -176.92  30.0  3
 G3Z  Var_04    H4   C9   C6   N4     60.53  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 G3Z  plan-1  C13  0.020
 G3Z  plan-1  C15  0.020
 G3Z  plan-1  C20  0.020
 G3Z  plan-1  C23  0.020
 G3Z  plan-1  N26  0.020
 G3Z  plan-1  C22  0.020
 G3Z  plan-1  C19  0.020
 G3Z  plan-1  H9   0.020
 G3Z  plan-1  H10  0.020
 G3Z  plan-1  H11  0.020
 G3Z  plan-1  H12  0.020
 G3Z  plan-2  N17  0.020
 G3Z  plan-2  C21  0.020
 G3Z  plan-2  C25  0.020
 G3Z  plan-2  C28  0.020
 G3Z  plan-2  C29  0.020
 G3Z  plan-2  N27  0.020
 G3Z  plan-2  C24  0.020
 G3Z  plan-2  H17  0.020
 G3Z  plan-2  H18  0.020
 G3Z  plan-2  H19  0.020
 G3Z  plan-2  H20  0.020
 G3Z  plan-3  N3   0.020
 G3Z  plan-3  C5   0.020
 G3Z  plan-3  C8   0.020
 G3Z  plan-3  C11  0.020
 G3Z  plan-3  C13  0.020
 G3Z  plan-3  C15  0.020
 G3Z  plan-3  C16  0.020
 G3Z  plan-3  C18  0.020
 G3Z  plan-3  C14  0.020
 G3Z  plan-3  C12  0.020
 G3Z  plan-3  C10  0.020
 G3Z  plan-3  N7   0.020
 G3Z  plan-3  N17  0.020
 G3Z  plan-3  H8   0.020
 G3Z  plan-3  H13  0.020
 G3Z  plan-3  H14  0.020
 G3Z  plan-3  H15  0.020
 G3Z  plan-4  O1   0.020
 G3Z  plan-4  C2   0.020
 G3Z  plan-4  N4   0.020
 G3Z  plan-4  C6   0.020
 G3Z  plan-4  N3   0.020
 G3Z  plan-4  C5   0.020
 G3Z  plan-4  H1   0.020
 G3Z  plan-4  H7   0.020

